Information card for entry 4129409

Structure parameters

• Formula: C24 H20 F N O3 S
• Calculated formula: C24 H20 F N O3 S
• SMILES: S(=O)(=O)([C@](F)([C@@H](Oc1ncccc1)c1cc2ccccc2cc1)c1ccccc1)C.S(=O)(=O)([C@@](F)([C@H](Oc1ncccc1)c1cc2ccccc2cc1)c1ccccc1)C
• Title of publication: Spontaneous resolution of Julia-Kocienski intermediates facilitates phase separation to produce Z- and E-monofluoroalkenes.
• Authors of publication: Zhao, Yanchuan; Jiang, Fanzhou; Hu, Jinbo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 5199 - 5203
• a: 6.0153 ± 0.0012 Å
• b: 9.3357 ± 0.0019 Å
• c: 36.705 ± 0.007 Å
• α: 90°
• β: 93.69 ± 0.03°
• γ: 90°
• Cell volume: 2057 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No